Program PWSCF v.5.4.0 starts on 22Mar2017 at 1:10:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 39 11 2165 2117 307 Max 41 40 12 2171 2139 313 Sum 2913 2873 795 156033 153201 22373 bravais-lattice index = 14 lattice parameter (alat) = 11.7215 a.u. unit-cell volume = 1584.2752 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.721521 celldm(2)= 1.000000 celldm(3)= 1.310706 celldm(4)= 0.359859 celldm(5)= 0.359859 celldm(6)= 0.570479 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.570479 0.821312 0.000000 ) a(3) = ( 0.471670 0.246669 1.197762 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.694595 -0.250747 ) b(2) = ( 0.000000 1.217564 -0.250747 ) b(3) = ( 0.000000 0.000000 0.834891 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2782969), wk = 0.0416667 k( 3) = ( 0.0000000 0.3043910 -0.0626867), wk = 0.0416667 k( 4) = ( 0.0000000 0.3043910 0.2156101), wk = 0.0416667 k( 5) = ( 0.0000000 0.3043910 -0.3409836), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6087819 0.1253734), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6087819 0.4036703), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1736487 -0.0626867), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1736487 0.2156101), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1736487 -0.3409836), wk = 0.0416667 k( 11) = ( 0.2500000 0.1307423 -0.1253734), wk = 0.0416667 k( 12) = ( 0.2500000 0.1307423 0.1529234), wk = 0.0416667 k( 13) = ( 0.2500000 0.1307423 -0.4036703), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7824306 0.0626867), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7824306 0.3409836), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7824306 -0.2156101), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4780397 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4780397 0.2782969), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4780397 -0.2782969), wk = 0.0416667 k( 20) = ( -0.5000000 0.3472974 0.1253734), wk = 0.0208333 k( 21) = ( -0.5000000 0.3472974 0.4036703), wk = 0.0416667 k( 22) = ( -0.5000000 0.6516883 0.0626867), wk = 0.0416667 k( 23) = ( -0.5000000 0.6516883 0.3409836), wk = 0.0416667 k( 24) = ( -0.5000000 0.6516883 -0.2156101), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2614846 0.2507469), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2614846 0.5290438), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 156033 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 153201 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 542, 170) NL pseudopotentials 1.09 Mb ( 271, 264) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2166) G-vector shells 0.02 Mb ( 2069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 542, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 1.37 Mb ( 264, 2, 170) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 141.94908, renormalised to 142.00000 Starting wfc are 168 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 12.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 53.4 secs total energy = -1532.24299672 Ry Harris-Foulkes estimate = -1536.68291105 Ry estimated scf accuracy < 5.64237499 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.4 total cpu time spent up to now is 97.4 secs total energy = -1530.23924133 Ry Harris-Foulkes estimate = -1542.26751914 Ry estimated scf accuracy < 38.18263020 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 135.6 secs total energy = -1534.76833463 Ry Harris-Foulkes estimate = -1535.96134908 Ry estimated scf accuracy < 4.58200484 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 164.6 secs total energy = -1535.31088978 Ry Harris-Foulkes estimate = -1535.36654022 Ry estimated scf accuracy < 0.23993577 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 3.2 total cpu time spent up to now is 202.9 secs total energy = -1535.28313938 Ry Harris-Foulkes estimate = -1535.38442636 Ry estimated scf accuracy < 0.51698149 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.3 total cpu time spent up to now is 232.2 secs total energy = -1535.25455456 Ry Harris-Foulkes estimate = -1535.72781948 Ry estimated scf accuracy < 10.50070876 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 260.4 secs total energy = -1535.34449689 Ry Harris-Foulkes estimate = -1535.37489529 Ry estimated scf accuracy < 0.29639560 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 287.0 secs total energy = -1535.34794947 Ry Harris-Foulkes estimate = -1535.36113617 Ry estimated scf accuracy < 0.05041621 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 2.6 total cpu time spent up to now is 316.0 secs total energy = -1535.35311971 Ry Harris-Foulkes estimate = -1535.35727595 Ry estimated scf accuracy < 0.09516529 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 342.9 secs total energy = -1535.35312104 Ry Harris-Foulkes estimate = -1535.35615724 Ry estimated scf accuracy < 0.06336565 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 1.0 total cpu time spent up to now is 368.8 secs total energy = -1535.35440239 Ry Harris-Foulkes estimate = -1535.35525102 Ry estimated scf accuracy < 0.02098260 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 398.4 secs total energy = -1535.35465198 Ry Harris-Foulkes estimate = -1535.35500102 Ry estimated scf accuracy < 0.00336277 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 4.3 total cpu time spent up to now is 430.9 secs total energy = -1535.35470229 Ry Harris-Foulkes estimate = -1535.35484337 Ry estimated scf accuracy < 0.00129944 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-07, avg # of iterations = 2.2 total cpu time spent up to now is 462.7 secs total energy = -1535.35477919 Ry Harris-Foulkes estimate = -1535.35483942 Ry estimated scf accuracy < 0.00093366 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 490.7 secs total energy = -1535.35480217 Ry Harris-Foulkes estimate = -1535.35481949 Ry estimated scf accuracy < 0.00020817 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.6 total cpu time spent up to now is 519.4 secs total energy = -1535.35480770 Ry Harris-Foulkes estimate = -1535.35481800 Ry estimated scf accuracy < 0.00004775 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 548.6 secs total energy = -1535.35480947 Ry Harris-Foulkes estimate = -1535.35481850 Ry estimated scf accuracy < 0.00020177 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 1.3 total cpu time spent up to now is 578.7 secs total energy = -1535.35481355 Ry Harris-Foulkes estimate = -1535.35481506 Ry estimated scf accuracy < 0.00000796 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 2.3 total cpu time spent up to now is 608.5 secs total energy = -1535.35481445 Ry Harris-Foulkes estimate = -1535.35481459 Ry estimated scf accuracy < 0.00000339 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 2.3 total cpu time spent up to now is 638.5 secs total energy = -1535.35481455 Ry Harris-Foulkes estimate = -1535.35481467 Ry estimated scf accuracy < 0.00000048 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 678.5 secs total energy = -1535.35481467 Ry Harris-Foulkes estimate = -1535.35481473 Ry estimated scf accuracy < 0.00000143 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 707.7 secs total energy = -1535.35481469 Ry Harris-Foulkes estimate = -1535.35481471 Ry estimated scf accuracy < 0.00000024 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 734.4 secs total energy = -1535.35481470 Ry Harris-Foulkes estimate = -1535.35481470 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-12, avg # of iterations = 3.0 total cpu time spent up to now is 769.9 secs total energy = -1535.35481470 Ry Harris-Foulkes estimate = -1535.35481470 Ry estimated scf accuracy < 0.00000008 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-12, avg # of iterations = 1.0 total cpu time spent up to now is 797.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19183 PWs) bands (ev): -86.3725 -86.3725 -86.3724 -86.3724 -52.2965 -52.2965 -52.2965 -52.2965 -50.7735 -50.7735 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3092 -46.3092 -46.3083 -46.3083 -46.2230 -46.2230 -46.2229 -46.2229 -45.9663 -45.9663 -45.9659 -45.9659 -45.9609 -45.9609 -45.9606 -45.9606 -18.4190 -18.4190 -18.4082 -18.4082 -18.3594 -18.3594 -18.3383 -18.3383 -18.2703 -18.2703 -18.2583 -18.2583 -18.2300 -18.2300 -18.2134 -18.2134 -18.1812 -18.1812 -18.1516 -18.1516 -18.1116 -18.1116 -18.0975 -18.0975 -18.0558 -18.0558 -18.0487 -18.0487 -18.0291 -18.0291 -18.0184 -18.0184 -17.9245 -17.9245 -17.9101 -17.9101 -17.8913 -17.8913 -17.8789 -17.8789 -17.8775 -17.8775 -17.8594 -17.8594 -17.8311 -17.8311 -17.8280 -17.8280 -12.6339 -12.6339 -12.5419 -12.5419 -12.0272 -12.0272 -11.9782 -11.9782 -11.4901 -11.4901 -11.4859 -11.4859 0.3456 0.3456 0.3654 0.3654 0.9667 0.9667 1.0034 1.0034 1.2414 1.2414 1.4890 1.4890 1.5983 1.5983 1.7390 1.7390 1.7851 1.7851 1.9396 1.9396 1.9536 1.9536 1.9868 1.9868 2.0838 2.0838 2.3012 2.3012 2.3625 2.3625 2.8350 2.8350 2.9342 2.9342 2.9783 2.9783 4.3370 4.3370 4.9822 4.9822 5.2329 5.2329 5.2703 5.2703 5.4652 5.4652 5.4954 5.4954 5.5760 5.5760 5.6613 5.6613 5.7231 5.7231 5.7712 5.7712 6.6170 6.6170 8.3940 8.3940 9.2500 9.2500 10.1103 10.1103 10.5571 10.5571 10.8432 10.8432 11.2535 11.2535 11.3810 11.3810 11.7997 11.7997 11.9702 11.9702 12.0404 12.0404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9964 0.9964 0.4223 0.4223 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2783 ( 19154 PWs) bands (ev): -86.3722 -86.3722 -86.3722 -86.3722 -52.2965 -52.2965 -52.2965 -52.2965 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2230 -46.2230 -45.9662 -45.9662 -45.9660 -45.9660 -45.9608 -45.9608 -45.9607 -45.9607 -18.4175 -18.4171 -18.4125 -18.4109 -18.3560 -18.3538 -18.3458 -18.3433 -18.2703 -18.2695 -18.2642 -18.2618 -18.2225 -18.2198 -18.2117 -18.2109 -18.1839 -18.1680 -18.1644 -18.1539 -18.1130 -18.1046 -18.1022 -18.0978 -18.0530 -18.0517 -18.0485 -18.0473 -18.0331 -18.0244 -18.0228 -18.0202 -17.9206 -17.9203 -17.9134 -17.9123 -17.8911 -17.8871 -17.8858 -17.8807 -17.8733 -17.8726 -17.8646 -17.8633 -17.8321 -17.8305 -17.8299 -17.8293 -12.6097 -12.6095 -12.5636 -12.5635 -12.0168 -12.0168 -11.9924 -11.9924 -11.4885 -11.4885 -11.4864 -11.4864 0.3533 0.3533 0.3627 0.3627 0.9789 0.9808 0.9975 0.9989 1.3437 1.3464 1.5187 1.5205 1.5579 1.5593 1.6058 1.6058 1.8330 1.8366 1.8686 1.8712 1.9564 1.9655 2.0912 2.0971 2.1390 2.1452 2.2262 2.2318 2.4096 2.4128 2.6630 2.6674 2.9117 2.9129 2.9219 2.9240 4.5701 4.5781 4.8575 4.8754 5.2385 5.2601 5.2612 5.2767 5.4735 5.4788 5.4853 5.4988 5.5909 5.6066 5.6411 5.6438 5.7230 5.7260 5.7462 5.7478 6.9566 6.9618 7.8276 7.8303 9.4230 9.4253 9.8965 9.8989 10.6778 10.6790 10.7873 10.7894 11.4346 11.4365 11.5346 11.5350 11.8082 11.8100 11.8821 11.8822 12.3260 12.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9989 0.9983 0.9953 0.1976 0.0719 0.0061 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3044-0.0627 ( 19127 PWs) bands (ev): -86.3723 -86.3723 -86.3719 -86.3719 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6138 -49.6136 -49.6136 -46.3090 -46.3090 -46.3083 -46.3083 -46.2231 -46.2231 -46.2230 -46.2230 -45.9659 -45.9659 -45.9655 -45.9655 -45.9613 -45.9613 -45.9611 -45.9611 -18.4200 -18.4180 -18.4118 -18.4040 -18.3585 -18.3497 -18.3400 -18.3329 -18.2858 -18.2724 -18.2589 -18.2534 -18.2285 -18.2172 -18.2137 -18.2026 -18.1787 -18.1744 -18.1596 -18.1478 -18.1219 -18.1103 -18.1044 -18.1017 -18.0624 -18.0500 -18.0465 -18.0430 -18.0354 -18.0298 -18.0239 -18.0172 -17.9253 -17.9187 -17.9152 -17.9078 -17.8954 -17.8908 -17.8884 -17.8828 -17.8729 -17.8663 -17.8625 -17.8553 -17.8382 -17.8348 -17.8318 -17.8288 -12.6041 -12.6036 -12.5387 -12.5384 -12.0361 -12.0355 -11.9864 -11.9862 -11.5047 -11.5044 -11.4815 -11.4813 0.3083 0.3106 0.3956 0.3998 0.8738 0.8780 0.9128 0.9175 1.2498 1.2533 1.4144 1.4189 1.5376 1.5439 1.6616 1.6690 1.7692 1.7729 1.8352 1.8417 2.0400 2.0429 2.1540 2.1563 2.2135 2.2152 2.2785 2.2865 2.4413 2.4433 2.8300 2.8321 2.9175 2.9204 3.0161 3.0172 4.4259 4.4316 4.9578 4.9825 5.2256 5.2427 5.2537 5.2691 5.3992 5.4362 5.4868 5.5011 5.5360 5.5777 5.6176 5.6562 5.6930 5.7301 5.7877 5.8009 7.0938 7.0983 8.4944 8.4984 9.3109 9.3127 9.7685 9.7712 10.0455 10.0464 10.5888 10.5904 10.8619 10.8634 11.1549 11.1604 11.6581 11.6631 12.2410 12.2452 12.3417 12.3485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9945 0.9327 0.3935 0.0333 0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3044 0.2156 ( 19148 PWs) bands (ev): -86.3723 -86.3723 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3088 -46.3088 -46.3085 -46.3085 -46.2231 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5.6364 5.7007 5.7290 5.7855 5.8017 7.2284 7.2320 8.2689 8.2717 9.3756 9.3802 9.7008 9.7034 10.1027 10.1063 10.6683 10.6706 11.1182 11.1205 11.2952 11.2967 11.6490 11.6557 12.1580 12.1639 12.4468 12.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9984 0.9961 0.8970 0.1851 0.0866 0.0086 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3044-0.3410 ( 19143 PWs) bands (ev): -86.3722 -86.3722 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230 -45.9659 -45.9659 -45.9656 -45.9656 -45.9612 -45.9612 -45.9612 -45.9612 -18.4184 -18.4153 -18.4141 -18.4079 -18.3549 -18.3468 -18.3452 -18.3381 -18.2784 -18.2727 -18.2630 -18.2597 -18.2234 -18.2141 -18.2100 -18.2039 -18.1796 -18.1764 -18.1605 -18.1532 -18.1149 -18.1075 -18.1057 -18.0962 -18.0591 -18.0514 -18.0458 -18.0439 -18.0356 -18.0273 -18.0255 -18.0213 -17.9229 -17.9164 -17.9135 -17.9099 -17.8951 -17.8918 -17.8877 -17.8853 -17.8693 -17.8682 -17.8637 -17.8603 -17.8407 -17.8342 -17.8318 -17.8295 -12.5776 -12.5774 -12.5628 -12.5624 -12.0277 -12.0272 -11.9975 -11.9973 -11.5034 -11.5033 -11.4823 -11.4823 0.3348 0.3363 0.3665 0.3714 0.8777 0.8807 0.9176 0.9224 1.3814 1.3900 1.4224 1.4272 1.4892 1.4938 1.6232 1.6265 1.7842 1.7901 1.8359 1.8414 2.0281 2.0350 2.1023 2.1063 2.1737 2.1808 2.2996 2.3099 2.4931 2.4945 2.6878 2.6908 2.9426 2.9450 2.9778 2.9803 4.5967 4.6054 4.8688 4.8842 5.2311 5.2445 5.2514 5.2647 5.3991 5.4485 5.4741 5.4975 5.5411 5.5878 5.6184 5.6436 5.7376 5.7536 5.7650 5.7714 7.5293 7.5310 7.9106 7.9120 9.3133 9.3186 9.6251 9.6281 10.2591 10.2613 10.4280 10.4289 11.0648 11.0665 11.3723 11.3758 11.9006 11.9048 12.1834 12.1867 12.3414 12.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9958 0.9048 0.2354 0.0315 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6088 0.1254 ( 19130 PWs) bands (ev): -86.3722 -86.3722 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6136 -49.6136 -46.3088 -46.3088 -46.3084 -46.3084 -46.2232 -46.2232 -46.2230 -46.2230 -45.9655 -45.9655 -45.9649 -45.9649 -45.9617 -45.9617 -45.9617 -45.9617 -18.4203 -18.4203 -18.4068 -18.4068 -18.3496 -18.3496 -18.3336 -18.3336 -18.2848 -18.2848 -18.2560 -18.2560 -18.2191 -18.2191 -18.1986 -18.1986 -18.1711 -18.1711 -18.1556 -18.1556 -18.1263 -18.1263 -18.1066 -18.1066 -18.0548 -18.0548 -18.0440 -18.0440 -18.0344 -18.0344 -18.0227 -18.0227 -17.9233 -17.9233 -17.9092 -17.9092 -17.8960 -17.8960 -17.8890 -17.8890 -17.8653 -17.8653 -17.8566 -17.8566 -17.8396 -17.8396 -17.8347 -17.8347 -12.5725 -12.5725 -12.5355 -12.5355 -12.0443 -12.0443 -11.9946 -11.9946 -11.5191 -11.5191 -11.4779 -11.4779 0.2988 0.2988 0.4148 0.4148 0.7837 0.7837 0.8247 0.8247 1.3036 1.3036 1.3225 1.3225 1.4545 1.4545 1.6206 1.6206 1.7940 1.7940 1.9043 1.9043 2.0544 2.0544 2.1350 2.1350 2.2510 2.2510 2.3937 2.3937 2.4908 2.4908 2.8232 2.8232 2.9538 2.9538 3.0475 3.0475 4.5221 4.5221 4.9389 4.9389 5.2286 5.2286 5.2419 5.2419 5.4052 5.4052 5.4716 5.4716 5.5346 5.5346 5.6272 5.6272 5.7498 5.7498 5.7923 5.7923 7.9858 7.9858 8.3794 8.3794 8.8193 8.8193 9.2863 9.2863 10.1958 10.1958 10.3338 10.3338 10.9135 10.9135 11.1285 11.1285 11.3865 11.3865 11.7207 11.7207 12.6750 12.6750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9390 0.9390 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6088 0.4037 ( 19122 PWs) bands (ev): -86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964 -50.7734 -50.7734 -50.7733 -50.7733 -49.6137 -49.6137 -49.6137 -49.6137 -46.3087 -46.3087 -46.3085 -46.3085 -46.2232 -46.2232 -46.2231 -46.2231 -45.9654 -45.9654 -45.9651 -45.9651 -45.9618 -45.9618 -45.9617 -45.9617 -18.4186 -18.4154 -18.4118 -18.4082 -18.3478 -18.3458 -18.3397 -18.3381 -18.2795 -18.2752 -18.2667 -18.2579 -18.2188 -18.2146 -18.2104 -18.2011 -18.1720 -18.1667 -18.1629 -18.1592 -18.1187 -18.1156 -18.1068 -18.0965 -18.0568 -18.0514 -18.0478 -18.0453 -18.0367 -18.0282 -18.0263 -18.0233 -17.9223 -17.9163 -17.9136 -17.9096 -17.8968 -17.8945 -17.8927 -17.8894 -17.8698 -17.8664 -17.8549 -17.8538 -17.8437 -17.8407 -17.8349 -17.8334 -12.5692 -12.5689 -12.5391 -12.5389 -12.0347 -12.0343 -12.0035 -12.0032 -11.5108 -11.5107 -11.4874 -11.4873 0.3050 0.3063 0.4066 0.4084 0.7601 0.7612 0.8584 0.8597 1.2623 1.2649 1.3712 1.3769 1.5143 1.5207 1.6167 1.6214 1.8013 1.8078 1.9518 1.9566 2.0260 2.0303 2.1225 2.1266 2.1837 2.1919 2.3152 2.3224 2.5417 2.5465 2.7179 2.7218 2.9718 2.9731 3.0341 3.0347 4.6420 4.6513 4.8547 4.8696 5.2139 5.2197 5.2505 5.2561 5.4059 5.4084 5.4809 5.4867 5.5201 5.5308 5.6147 5.6203 5.7140 5.7220 5.8145 5.8188 8.1168 8.1190 8.5029 8.5058 8.7914 8.7950 9.1425 9.1447 9.9447 9.9474 10.4043 10.4068 10.8402 10.8434 11.4276 11.4298 11.7676 11.7736 12.1373 12.1399 12.4260 12.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9981 0.9782 0.9531 0.0408 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1736-0.0627 ( 19127 PWs) bands (ev): -86.3723 -86.3723 -86.3719 -86.3719 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6138 -49.6136 -49.6136 -46.3090 -46.3090 -46.3083 -46.3083 -46.2231 -46.2231 -46.2230 -46.2230 -45.9659 -45.9659 -45.9655 -45.9655 -45.9613 -45.9613 -45.9611 -45.9611 -18.4200 -18.4180 -18.4118 -18.4040 -18.3585 -18.3497 -18.3400 -18.3329 -18.2858 -18.2724 -18.2589 -18.2534 -18.2285 -18.2172 -18.2137 -18.2026 -18.1787 -18.1744 -18.1596 -18.1478 -18.1219 -18.1103 -18.1044 -18.1017 -18.0624 -18.0500 -18.0465 -18.0430 -18.0354 -18.0298 -18.0239 -18.0172 -17.9253 -17.9187 -17.9152 -17.9078 -17.8954 -17.8908 -17.8884 -17.8828 -17.8729 -17.8663 -17.8625 -17.8553 -17.8382 -17.8348 -17.8318 -17.8288 -12.6041 -12.6036 -12.5387 -12.5384 -12.0361 -12.0355 -11.9864 -11.9862 -11.5047 -11.5044 -11.4815 -11.4813 0.3083 0.3106 0.3956 0.3999 0.8738 0.8780 0.9128 0.9175 1.2498 1.2533 1.4144 1.4189 1.5376 1.5439 1.6616 1.6690 1.7692 1.7729 1.8352 1.8417 2.0400 2.0429 2.1540 2.1563 2.2135 2.2152 2.2785 2.2865 2.4413 2.4433 2.8301 2.8322 2.9175 2.9204 3.0161 3.0172 4.4259 4.4316 4.9578 4.9825 5.2256 5.2427 5.2537 5.2691 5.3992 5.4362 5.4868 5.5011 5.5360 5.5777 5.6176 5.6562 5.6930 5.7301 5.7877 5.8009 7.0938 7.0983 8.4944 8.4984 9.3109 9.3127 9.7685 9.7712 10.0455 10.0464 10.5888 10.5904 10.8619 10.8634 11.1549 11.1604 11.6581 11.6631 12.2410 12.2452 12.3418 12.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9945 0.9327 0.3935 0.0333 0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1736 0.2156 ( 19148 PWs) bands (ev): -86.3723 -86.3723 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230 -45.9658 -45.9658 -45.9656 -45.9656 -45.9613 -45.9613 -45.9611 -45.9611 -18.4181 -18.4158 -18.4139 -18.4077 -18.3550 -18.3474 -18.3446 -18.3384 -18.2806 -18.2713 -18.2644 -18.2578 -18.2204 -18.2179 -18.2099 -18.2024 -18.1827 -18.1743 -18.1599 -18.1534 -18.1174 -18.1083 -18.1026 -18.0985 -18.0574 -18.0516 -18.0457 -18.0434 -18.0357 -18.0292 -18.0244 -18.0191 -17.9207 -17.9173 -17.9148 -17.9102 -17.8972 -17.8909 -17.8880 -17.8862 -17.8730 -17.8690 -17.8611 -17.8570 -17.8398 -17.8350 -17.8322 -17.8284 -12.5979 -12.5974 -12.5440 -12.5437 -12.0232 -12.0225 -11.9998 -11.9996 -11.4981 -11.4977 -11.4888 -11.4885 0.3159 0.3180 0.3877 0.3921 0.8606 0.8638 0.9361 0.9415 1.2749 1.2781 1.4420 1.4484 1.5587 1.5667 1.6350 1.6402 1.8374 1.8449 1.8506 1.8546 2.0307 2.0342 2.0892 2.0901 2.1592 2.1663 2.2636 2.2757 2.4847 2.4860 2.6916 2.6945 2.9239 2.9254 3.0013 3.0028 4.6114 4.6198 4.8447 4.8663 5.2227 5.2463 5.2595 5.2717 5.4006 5.4514 5.4844 5.4964 5.5423 5.5919 5.6038 5.6364 5.7007 5.7290 5.7855 5.8017 7.2284 7.2320 8.2689 8.2717 9.3756 9.3802 9.7008 9.7034 10.1027 10.1063 10.6683 10.6706 11.1182 11.1205 11.2952 11.2967 11.6490 11.6557 12.1580 12.1639 12.4468 12.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9984 0.9961 0.8970 0.1852 0.0866 0.0086 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1736-0.3410 ( 19143 PWs) bands (ev): -86.3722 -86.3722 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230 -45.9659 -45.9659 -45.9656 -45.9656 -45.9612 -45.9612 -45.9612 -45.9612 -18.4184 -18.4153 -18.4141 -18.4079 -18.3549 -18.3468 -18.3452 -18.3381 -18.2784 -18.2727 -18.2630 -18.2597 -18.2234 -18.2141 -18.2100 -18.2039 -18.1796 -18.1764 -18.1605 -18.1532 -18.1149 -18.1075 -18.1057 -18.0962 -18.0591 -18.0514 -18.0458 -18.0439 -18.0356 -18.0273 -18.0255 -18.0213 -17.9229 -17.9164 -17.9135 -17.9099 -17.8951 -17.8918 -17.8877 -17.8853 -17.8693 -17.8682 -17.8637 -17.8603 -17.8407 -17.8342 -17.8318 -17.8295 -12.5776 -12.5774 -12.5628 -12.5624 -12.0277 -12.0272 -11.9975 -11.9973 -11.5034 -11.5033 -11.4823 -11.4823 0.3348 0.3363 0.3665 0.3714 0.8777 0.8807 0.9176 0.9224 1.3814 1.3900 1.4224 1.4272 1.4892 1.4938 1.6232 1.6265 1.7842 1.7901 1.8359 1.8414 2.0281 2.0350 2.1023 2.1063 2.1738 2.1808 2.2996 2.3099 2.4931 2.4945 2.6878 2.6908 2.9426 2.9450 2.9777 2.9803 4.5967 4.6054 4.8688 4.8842 5.2312 5.2445 5.2514 5.2647 5.3991 5.4485 5.4741 5.4975 5.5411 5.5878 5.6184 5.6436 5.7376 5.7536 5.7650 5.7714 7.5293 7.5310 7.9106 7.9120 9.3133 9.3186 9.6251 9.6281 10.2591 10.2613 10.4280 10.4289 11.0648 11.0665 11.3723 11.3758 11.9006 11.9048 12.1834 12.1867 12.3414 12.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9992 0.9958 0.9048 0.2354 0.0315 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1307-0.1254 ( 19153 PWs) bands (ev): -86.3723 -86.3723 -86.3722 -86.3722 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3091 -46.3091 -46.3083 -46.3083 -46.2230 -46.2230 -46.2230 -46.2230 -45.9664 -45.9664 -45.9660 -45.9660 -45.9608 -45.9608 -45.9606 -45.9606 -18.4194 -18.4175 -18.4084 -18.4072 -18.3576 -18.3554 -18.3365 -18.3358 -18.2704 -18.2675 -18.2571 -18.2549 -18.2341 -18.2224 -18.2168 -18.2072 -18.1822 -18.1794 -18.1517 -18.1494 -18.1085 -18.1066 -18.0990 -18.0902 -18.0608 -18.0587 -18.0510 -18.0476 -18.0386 -18.0314 -18.0212 -18.0210 -17.9257 -17.9234 -17.9113 -17.9110 -17.8919 -17.8887 -17.8883 -17.8853 -17.8745 -17.8722 -17.8668 -17.8643 -17.8336 -17.8328 -17.8279 -17.8258 -12.5962 -12.5961 -12.5491 -12.5487 -12.0438 -12.0438 -11.9831 -11.9828 -11.5041 -11.5040 -11.4784 -11.4784 0.3655 0.3657 0.3724 0.3729 0.9015 0.9044 1.0061 1.0085 1.2231 1.2241 1.4422 1.4427 1.5200 1.5210 1.6854 1.6883 1.6921 1.7010 1.8768 1.8771 1.9246 1.9270 2.1877 2.1924 2.2033 2.2083 2.3373 2.3441 2.3935 2.3947 2.7976 2.8000 2.9390 2.9394 2.9846 2.9864 4.4434 4.4462 4.9876 5.0034 5.2134 5.2278 5.2664 5.2692 5.4261 5.4377 5.4815 5.4843 5.5363 5.5540 5.5877 5.6347 5.7540 5.7579 5.7664 5.7817 7.1161 7.1176 8.4295 8.4302 9.3928 9.3931 9.6331 9.6337 10.0819 10.0852 10.2034 10.2073 10.7036 10.7061 11.2775 11.2777 11.9966 11.9979 12.3718 12.3747 12.5891 12.5963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9987 0.9984 0.9316 0.7873 0.2365 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1307 0.1529 ( 19155 PWs) bands (ev): -86.3723 -86.3723 -86.3721 -86.3721 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2229 -46.2229 -45.9663 -45.9663 -45.9661 -45.9661 -45.9608 -45.9608 -45.9606 -45.9606 -18.4178 -18.4156 -18.4111 -18.4108 -18.3531 -18.3524 -18.3435 -18.3408 -18.2716 -18.2664 -18.2618 -18.2611 -18.2219 -18.2183 -18.2129 -18.2060 -18.1812 -18.1689 -18.1610 -18.1536 -18.1142 -18.1040 -18.0997 -18.0917 -18.0561 -18.0554 -18.0514 -18.0476 -18.0356 -18.0292 -18.0235 -18.0198 -17.9219 -17.9187 -17.9141 -17.9114 -17.8994 -17.8911 -17.8907 -17.8849 -17.8762 -17.8730 -17.8656 -17.8653 -17.8341 -17.8301 -17.8278 -17.8266 -12.6036 -12.6035 -12.5421 -12.5417 -12.0237 -12.0236 -12.0019 -12.0015 -11.4952 -11.4952 -11.4884 -11.4883 0.3675 0.3676 0.3707 0.3708 0.9426 0.9477 0.9745 0.9757 1.2362 1.2383 1.4409 1.4417 1.5567 1.5572 1.6880 1.6921 1.7293 1.7357 1.8469 1.8506 2.0076 2.0098 2.1281 2.1376 2.1971 2.2039 2.2178 2.2247 2.4657 2.4659 2.6866 2.6882 2.9488 2.9491 2.9565 2.9566 4.6263 4.6295 4.8469 4.8715 5.2254 5.2466 5.2603 5.2808 5.4323 5.4324 5.4804 5.4816 5.5277 5.5366 5.5942 5.6385 5.7457 5.7597 5.7920 5.8013 7.0679 7.0686 8.3623 8.3646 9.2210 9.2259 10.0536 10.0578 10.2490 10.2495 10.4828 10.4837 10.8587 10.8598 11.3727 11.3728 11.5450 11.5471 12.2686 12.2722 12.4997 12.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9987 0.9623 0.9299 0.1609 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1307-0.4037 ( 19152 PWs) bands (ev): -86.3722 -86.3722 -86.3722 -86.3722 -52.2965 -52.2964 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2230 -46.2230 -45.9664 -45.9664 -45.9661 -45.9661 -45.9607 -45.9607 -45.9607 -45.9607 -18.4171 -18.4164 -18.4114 -18.4111 -18.3539 -18.3504 -18.3424 -18.3420 -18.2714 -18.2663 -18.2625 -18.2591 -18.2224 -18.2220 -18.2081 -18.2072 -18.1819 -18.1666 -18.1627 -18.1535 -18.1113 -18.1013 -18.0975 -18.0948 -18.0575 -18.0568 -18.0506 -18.0495 -18.0362 -18.0282 -18.0256 -18.0214 -17.9205 -17.9200 -17.9149 -17.9133 -17.8967 -17.8888 -17.8836 -17.8835 -17.8786 -17.8740 -17.8675 -17.8649 -17.8383 -17.8327 -17.8265 -17.8258 -12.5787 -12.5785 -12.5641 -12.5640 -12.0341 -12.0339 -11.9950 -11.9948 -11.5077 -11.5076 -11.4752 -11.4752 0.3642 0.3645 0.3702 0.3704 0.9246 0.9256 0.9927 0.9971 1.3370 1.3373 1.3455 1.3466 1.5511 1.5514 1.6333 1.6351 1.8322 1.8386 1.8956 1.8970 1.9907 1.9938 2.0731 2.0795 2.1120 2.1131 2.2716 2.2800 2.4722 2.4746 2.6799 2.6823 2.9454 2.9455 2.9512 2.9533 4.6096 4.6220 4.9016 4.9094 5.2310 5.2422 5.2519 5.2768 5.4230 5.4385 5.4889 5.4965 5.5445 5.5458 5.6030 5.6149 5.7355 5.7463 5.7916 5.7941 7.6621 7.6633 7.7196 7.7218 9.1483 9.1500 9.7110 9.7128 10.0388 10.0403 10.5757 10.5779 11.0613 11.0658 11.3205 11.3223 12.0678 12.0690 12.2282 12.2289 12.5744 12.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9978 0.9961 0.8817 0.8710 0.0915 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7824 0.0627 ( 19151 PWs) bands (ev): -86.3722 -86.3722 -86.3722 -86.3722 -52.2965 -52.2965 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6138 -49.6138 -49.6137 -49.6137 -46.3090 -46.3090 -46.3083 -46.3083 -46.2231 -46.2231 -46.2230 -46.2230 -45.9661 -45.9661 -45.9656 -45.9656 -45.9612 -45.9612 -45.9611 -45.9611 -18.4193 -18.4175 -18.4117 -18.4033 -18.3557 -18.3471 -18.3377 -18.3305 -18.2835 -18.2701 -18.2567 -18.2537 -18.2307 -18.2135 -18.2079 -18.2019 -18.1765 -18.1737 -18.1585 -18.1485 -18.1204 -18.1072 -18.1041 -18.0958 -18.0615 -18.0552 -18.0510 -18.0456 -18.0390 -18.0358 -18.0261 -18.0201 -17.9294 -17.9171 -17.9147 -17.9087 -17.8952 -17.8932 -17.8894 -17.8871 -17.8729 -17.8700 -17.8632 -17.8597 -17.8436 -17.8344 -17.8305 -17.8272 -12.5660 -12.5658 -12.5449 -12.5446 -12.0511 -12.0510 -11.9919 -11.9915 -11.5199 -11.5198 -11.4744 -11.4743 0.3396 0.3424 0.3964 0.3997 0.8190 0.8215 0.8858 0.8919 1.2765 1.2783 1.3280 1.3393 1.4298 1.4319 1.6512 1.6580 1.7451 1.7491 1.8896 1.8927 2.0880 2.0927 2.1740 2.1779 2.2553 2.2634 2.2922 2.3000 2.4495 2.4530 2.8035 2.8052 2.9591 2.9654 3.0303 3.0366 4.5332 4.5363 4.9606 4.9853 5.2025 5.2165 5.2512 5.2672 5.4077 5.4316 5.4476 5.4897 5.5354 5.5489 5.5581 5.5970 5.7676 5.7820 5.7961 5.8102 7.8428 7.8440 8.5296 8.5370 8.9586 8.9600 9.3170 9.3194 9.7360 9.7366 9.8731 9.8771 10.7528 10.7560 11.4357 11.4409 11.9362 11.9403 12.1118 12.1174 12.5628 12.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9976 0.9354 0.8429 0.7315 0.1357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7824 0.3410 ( 19149 PWs) bands (ev): -86.3722 -86.3722 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2.3409 2.5041 2.5058 2.7012 2.7027 2.9628 2.9646 2.9915 2.9931 4.6543 4.6618 4.8522 4.8754 5.2210 5.2377 5.2451 5.2610 5.4100 5.4221 5.4550 5.4974 5.5211 5.5301 5.5556 5.5984 5.7480 5.7712 5.7991 5.8102 7.7305 7.7320 8.5232 8.5258 9.2536 9.2581 9.5504 9.5531 9.7711 9.7745 10.0229 10.0237 10.5998 10.6035 11.3338 11.3351 11.6348 11.6406 12.4826 12.4835 12.6488 12.6512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9958 0.9764 0.9553 0.7667 0.1237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7824-0.2156 ( 19132 PWs) bands (ev): -86.3722 -86.3722 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7733 -49.6138 -49.6138 -49.6137 -49.6137 -46.3088 -46.3088 -46.3085 -46.3085 -46.2231 -46.2231 -46.2230 -46.2230 -45.9660 -45.9660 -45.9657 -45.9657 -45.9611 -45.9611 -45.9611 -45.9611 -18.4173 -18.4156 -18.4131 -18.4074 -18.3526 -18.3450 -18.3420 -18.3358 -18.2759 -18.2709 -18.2634 -18.2577 -18.2228 -18.2144 -18.2065 -18.2018 -18.1756 -18.1737 -18.1604 -18.1540 -18.1158 -18.1063 -18.1019 -18.0901 -18.0593 -18.0545 -18.0531 -18.0503 -18.0365 -18.0292 -18.0278 -18.0227 -17.9257 -17.9167 -17.9130 -17.9111 -17.8989 -17.8925 -17.8912 -17.8889 -17.8742 -17.8707 -17.8645 -17.8597 -17.8427 -17.8336 -17.8316 -17.8275 -12.5651 -12.5649 -12.5459 -12.5456 -12.0386 -12.0383 -12.0037 -12.0034 -11.5146 -11.5145 -11.4805 -11.4804 0.3420 0.3446 0.3968 0.4002 0.8115 0.8142 0.8983 0.9031 1.2491 1.2516 1.3899 1.4038 1.4698 1.4741 1.6615 1.6664 1.7785 1.7811 1.8849 1.8867 2.0267 2.0356 2.1147 2.1240 2.2237 2.2346 2.3029 2.3151 2.5112 2.5139 2.6959 2.6976 2.9568 2.9614 3.0211 3.0252 4.6490 4.6606 4.8747 4.8950 5.2104 5.2269 5.2497 5.2689 5.4147 5.4286 5.4513 5.5005 5.5223 5.5360 5.5539 5.6000 5.7552 5.7659 5.8071 5.8249 8.0531 8.0553 8.3776 8.3795 8.8729 8.8776 9.2023 9.2074 9.7608 9.7627 10.2633 10.2644 10.9491 10.9508 11.2489 11.2506 12.0424 12.0435 12.2774 12.2821 12.4080 12.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9947 0.9744 0.9329 0.7888 0.1115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4780 0.0000 ( 19127 PWs) bands (ev): -86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964 -50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6138 -49.6137 -49.6137 -46.3088 -46.3088 -46.3084 -46.3084 -46.2232 -46.2232 -46.2230 -46.2230 -45.9655 -45.9655 -45.9649 -45.9649 -45.9618 -45.9618 -45.9617 -45.9617 -18.4210 -18.4194 -18.4074 -18.4064 -18.3518 -18.3472 -18.3346 -18.3325 -18.2869 -18.2832 -18.2576 -18.2544 -18.2234 -18.2138 -18.2024 -18.1953 -18.1721 -18.1695 -18.1557 -18.1553 -18.1276 -18.1263 -18.1121 -18.1015 -18.0575 -18.0515 -18.0490 -18.0393 -18.0365 -18.0328 -18.0236 -18.0215 -17.9268 -17.9184 -17.9114 -17.9078 -17.8969 -17.8942 -17.8919 -17.8855 -17.8706 -17.8661 -17.8541 -17.8500 -17.8455 -17.8389 -17.8373 -17.8321 -12.5753 -12.5747 -12.5337 -12.5335 -12.0410 -12.0404 -11.9970 -11.9967 -11.5207 -11.5205 -11.4772 -11.4770 0.2961 0.3015 0.4186 0.4198 0.7572 0.7604 0.8457 0.8509 1.2433 1.2493 1.2937 1.2962 1.5157 1.5273 1.6874 1.6974 1.7957 1.8002 1.8879 1.8950 2.0434 2.0469 2.1352 2.1373 2.2662 2.2728 2.3009 2.3048 2.5014 2.5077 2.8292 2.8328 2.9465 2.9474 3.0576 3.0589 4.5210 4.5284 4.9439 4.9471 5.2170 5.2214 5.2502 5.2681 5.3946 5.4194 5.4872 5.5017 5.5318 5.5533 5.5892 5.6037 5.7195 5.7339 5.8056 5.8233 7.7759 7.7810 8.6407 8.6447 9.1411 9.1465 9.1986 9.2011 9.5798 9.5831 10.3712 10.3776 10.6659 10.6696 11.3951 11.3974 11.9706 11.9746 12.1201 12.1222 12.2845 12.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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3.0290 4.6450 4.6557 4.8487 4.8657 5.2228 5.2334 5.2405 5.2554 5.4059 5.4210 5.4754 5.4842 5.5332 5.5441 5.5881 5.5993 5.7344 5.7505 5.7853 5.8010 8.0335 8.0374 8.5411 8.5424 8.9696 8.9718 9.0965 9.0992 9.8537 9.8577 10.3328 10.3357 10.9038 10.9061 11.4149 11.4193 11.7305 11.7324 12.0457 12.0500 12.5576 12.5605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-11.9946 -11.9946 -11.5191 -11.5191 -11.4779 -11.4779 0.2988 0.2988 0.4148 0.4148 0.7837 0.7837 0.8247 0.8247 1.3036 1.3036 1.3225 1.3225 1.4546 1.4546 1.6205 1.6205 1.7940 1.7940 1.9043 1.9043 2.0544 2.0544 2.1350 2.1350 2.2510 2.2510 2.3936 2.3936 2.4908 2.4908 2.8232 2.8232 2.9537 2.9537 3.0475 3.0475 4.5221 4.5221 4.9389 4.9389 5.2286 5.2286 5.2419 5.2419 5.4052 5.4052 5.4716 5.4716 5.5346 5.5346 5.6272 5.6272 5.7498 5.7498 5.7923 5.7923 7.9858 7.9858 8.3794 8.3794 8.8193 8.8193 9.2863 9.2863 10.1958 10.1958 10.3338 10.3338 10.9135 10.9135 11.1285 11.1285 11.3865 11.3865 11.7207 11.7207 12.6749 12.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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5.5360 5.5539 5.6000 5.7552 5.7659 5.8071 5.8249 8.0531 8.0553 8.3776 8.3796 8.8729 8.8776 9.2023 9.2074 9.7608 9.7628 10.2633 10.2644 10.9491 10.9508 11.2489 11.2506 12.0423 12.0435 12.2774 12.2821 12.4080 12.4106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9947 0.9744 0.9329 0.7888 0.1114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2615 0.2507 ( 19130 PWs) bands (ev): -86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964 -50.7734 -50.7734 -50.7734 -50.7734 -49.6137 -49.6137 -49.6137 -49.6137 -46.3091 -46.3091 -46.3083 -46.3083 -46.2230 -46.2230 -46.2229 -46.2229 -45.9665 -45.9665 -45.9661 -45.9661 -45.9607 -45.9607 -45.9606 -45.9606 -18.4179 -18.4179 -18.4074 -18.4074 -18.3535 -18.3535 -18.3340 -18.3340 -18.2676 -18.2676 -18.2539 -18.2539 -18.2290 -18.2290 -18.2087 -18.2087 -18.1788 -18.1788 -18.1495 -18.1495 -18.1036 -18.1036 -18.0909 -18.0909 -18.0624 -18.0624 -18.0517 -18.0517 -18.0423 -18.0423 -18.0234 -18.0234 -17.9248 -17.9248 -17.9121 -17.9121 -17.8922 -17.8922 -17.8861 -17.8861 -17.8793 -17.8793 -17.8670 -17.8670 -17.8367 -17.8367 -17.8244 -17.8244 -12.5559 -12.5559 -12.5558 -12.5558 -12.0616 -12.0616 -11.9876 -11.9876 -11.5194 -11.5194 -11.4711 -11.4711 0.3689 0.3689 0.3753 0.3753 0.9000 0.9000 1.0089 1.0089 1.2007 1.2007 1.3140 1.3140 1.4403 1.4403 1.6542 1.6542 1.7333 1.7333 1.9325 1.9325 1.9791 1.9791 2.1913 2.1913 2.2255 2.2255 2.3072 2.3072 2.4460 2.4460 2.7799 2.7799 2.9835 2.9835 3.0026 3.0026 4.5575 4.5575 5.0070 5.0070 5.2090 5.2090 5.2583 5.2583 5.4319 5.4319 5.4461 5.4461 5.5226 5.5226 5.5590 5.5590 5.7719 5.7719 5.8332 5.8332 8.0309 8.0309 8.5048 8.5048 8.5281 8.5281 9.3597 9.3597 9.5441 9.5441 10.1815 10.1815 10.7790 10.7790 11.3151 11.3151 12.0382 12.0382 12.3219 12.3219 12.5675 12.5675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9738 0.9738 0.7189 0.7189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2615 0.5290 ( 19136 PWs) bands (ev): -86.3721 -86.3721 -86.3720 -86.3720 -52.2964 -52.2964 -52.2964 -52.2964 -50.7734 -50.7734 -50.7733 -50.7733 -49.6138 -49.6137 -49.6137 -49.6137 -46.3089 -46.3089 -46.3085 -46.3085 -46.2230 -46.2230 -46.2230 -46.2230 -45.9664 -45.9664 -45.9662 -45.9662 -45.9607 -45.9607 -45.9606 -45.9606 -18.4169 -18.4150 -18.4114 -18.4100 -18.3503 -18.3494 -18.3404 -18.3399 -18.2680 -18.2661 -18.2631 -18.2570 -18.2206 -18.2175 -18.2113 -18.2062 -18.1773 -18.1671 -18.1592 -18.1534 -18.1068 -18.1007 -18.0985 -18.0898 -18.0594 -18.0584 -18.0574 -18.0489 -18.0403 -18.0298 -18.0273 -18.0240 -17.9217 -17.9181 -17.9153 -17.9122 -17.9022 -17.8956 -17.8918 -17.8891 -17.8749 -17.8744 -17.8710 -17.8685 -17.8347 -17.8305 -17.8276 -17.8256 -12.5573 -12.5572 -12.5569 -12.5568 -12.0420 -12.0418 -12.0051 -12.0049 -11.5074 -11.5073 -11.4833 -11.4832 0.3752 0.3753 0.3795 0.3796 0.9328 0.9337 0.9870 0.9882 1.2212 1.2215 1.2887 1.2893 1.5275 1.5322 1.6352 1.6370 1.7141 1.7235 1.7772 1.7789 2.0179 2.0182 2.1839 2.1919 2.2744 2.2791 2.3227 2.3306 2.5193 2.5198 2.6915 2.6917 2.9556 2.9564 2.9645 2.9646 4.6649 4.6736 4.8795 4.8994 5.2228 5.2458 5.2466 5.2655 5.4211 5.4306 5.4471 5.4516 5.5029 5.5270 5.5450 5.5624 5.7848 5.7933 5.8157 5.8235 7.9219 7.9238 8.1084 8.1107 9.0590 9.0602 9.6862 9.6900 9.8135 9.8152 10.1020 10.1050 10.8800 10.8821 11.1763 11.1765 11.7768 11.7794 12.2673 12.2699 12.4350 12.4381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9937 0.9642 0.8776 0.6665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5718 ev ! total energy = -1535.35481470 Ry Harris-Foulkes estimate = -1535.35481470 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1174.42252473 Ry hartree contribution = 635.18817460 Ry xc contribution = -221.55124700 Ry ewald contribution = -774.56802313 Ry smearing contrib. (-TS) = -0.00119445 Ry convergence has been achieved in 25 iterations Writing output data file Na4CoO3.save init_run : 20.25s CPU 11.81s WALL ( 1 calls) electrons : 1146.52s CPU 784.64s WALL ( 1 calls) Called by init_run: wfcinit : 19.09s CPU 11.12s WALL ( 1 calls) potinit : 0.33s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 889.28s CPU 651.80s WALL ( 25 calls) sum_band : 252.34s CPU 130.28s WALL ( 25 calls) v_of_rho : 0.54s CPU 0.29s WALL ( 26 calls) v_h : 0.03s CPU 0.02s WALL ( 26 calls) v_xc : 0.51s CPU 0.27s WALL ( 26 calls) newd : 3.26s CPU 1.65s WALL ( 26 calls) mix_rho : 0.58s CPU 0.30s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.83s CPU 1.04s WALL ( 1326 calls) cegterg : 870.63s CPU 641.98s WALL ( 650 calls) Called by sum_band: sum_band:bec : 4.30s CPU 2.14s WALL ( 650 calls) addusdens : 0.62s CPU 0.33s WALL ( 25 calls) Called by *egterg: h_psi : 673.57s CPU 451.26s WALL ( 2095 calls) s_psi : 18.37s CPU 15.95s WALL ( 2095 calls) g_psi : 0.44s CPU 0.46s WALL ( 1419 calls) cdiaghg : 115.86s CPU 114.61s WALL ( 2069 calls) cegterg:over : 23.75s CPU 23.78s WALL ( 1419 calls) cegterg:upda : 16.53s CPU 16.19s WALL ( 1419 calls) cegterg:last : 8.81s CPU 8.72s WALL ( 650 calls) cdiaghg:chol : 4.12s CPU 4.11s WALL ( 2069 calls) cdiaghg:inve : 3.12s CPU 3.25s WALL ( 2069 calls) cdiaghg:para : 7.46s CPU 7.52s WALL ( 4138 calls) Called by h_psi: h_psi:vloc : 621.90s CPU 409.12s WALL ( 2095 calls) h_psi:vnl : 49.82s CPU 40.92s WALL ( 2095 calls) add_vuspsi : 23.01s CPU 19.01s WALL ( 2095 calls) General routines calbec : 50.68s CPU 34.15s WALL ( 2745 calls) fft : 1.50s CPU 0.78s WALL ( 790 calls) ffts : 0.38s CPU 0.19s WALL ( 204 calls) fftw : 807.63s CPU 501.02s WALL ( 1202224 calls) interpolate : 0.74s CPU 0.38s WALL ( 204 calls) Parallel routines fft_scatter : 517.44s CPU 346.33s WALL ( 1203218 calls) PWSCF : 19m49.38s CPU 13m42.50s WALL This run was terminated on: 1:24:25 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=